NMPC 1648-β-copaene (21722369)
  -OEChem-12162313023D

 39 41  0     1  0  0  0  0  0999 V2000
    0.8592    1.1756   -0.0405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2911   -0.5926   -0.0138 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4339    0.1765   -1.1846 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9399   -0.1141    0.8503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6168    0.0215    0.4752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2245    2.1485    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.5649   -1.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108    1.5381    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945   -0.8935    0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    1.9675   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -1.4575   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946   -0.6397   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298   -0.9912    1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0377    0.2439   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0761   -2.0182    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459   -1.6793   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    0.6006   -1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295    0.0246    1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7046   -0.1459    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799    3.0989   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767    2.3837    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    0.1450   -2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581   -1.1978   -2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393    2.0567    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857    1.7481   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066    1.3609   -0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151    2.7147   -1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    2.5008    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824   -1.5909   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717   -2.4530   -0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580   -0.7782   -1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9963   -0.5404    2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554   -1.5274    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584    0.5349    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620    1.1456   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127   -0.3003   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245   -1.9490    1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243   -2.6956    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251   -2.4893   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21722369

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
11 0.14
13 -0.3
32 0.15
33 0.15
4 0.12
9 -0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 12 14 15 hydrophobe
7 1 2 3 4 5 6 8 rings
7 1 2 3 4 7 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
014B750100000001

> <PUBCHEM_MMFF94_ENERGY>
47.9214

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.738

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18409448077155814561
11471102 22 16558464171819510814
11578080 2 17387108945682850708
11769659 78 18040987449484253747
12423570 1 7866794444971958628
12932764 1 18041007258347961959
13296908 3 18337960086070802723
13705890 14 16225772916884240275
14115302 16 17967254174377777831
14344429 50 18333452040566542980
14817 1 11059195644134690876
15375462 478 18341877585649402632
16945 1 18265618667149851537
17990270 104 18271251637355159039
18186145 218 18113056039239521247
18981168 100 10447660028249372603
20645477 70 18340204206636216567
20653091 64 18334861631906578096
20715346 28 17631726050440721886
21452121 71 18113053822846668098
21501502 16 18410857672358527417
21501925 9 18342730828068187387
21524375 3 17405148911821551609
22112679 90 17898304809438034324
23184049 29 18409165523941956419
232386 152 18334573525379192483
2334 1 18339082721644010985
23402539 116 18127952154058668933
23419403 2 17828441965073950452
23557571 272 18130228130000572648
23559900 14 18198062465801590758
2748010 2 18413110584605464229
3248919 1 17917437535974631171
5902787 121 18335414694755782379
7364860 26 18271809072433721024
74978 22 18409174311692872835
77492 1 17677344787671465238
81228 2 18055364543528541817
81539 233 18192150618985070500

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.15
2.04
1.25
3.71
0.61
0.23
-1.98
-0.61
-0.06
-0.17
-1.02
-0.33
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
653.4

> <PUBCHEM_SHAPE_VOLUME>
175.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
